methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate

C18H16FN3O2 — CID 23113769

IUPACmethyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESCOC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1
InChIInChI=1S/C18H16FN3O2/c1-24-18(23)22-9-7-13-15-14(6-3-8-20-15)21-16(13)17(22)11-4-2-5-12(19)10-11/h2-6,8,10,17,21H,7,9H2,1H3
InChIKeyWLGIOPONYCXPOF-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.42
Rot. Bonds1

About methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate

methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate (PubChem CID 23113769) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
PubChem CID23113769
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Namemethyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
SMILESCOC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1
InChIInChI=1S/C18H16FN3O2/c1-24-18(23)22-9-7-13-15-14(6-3-8-20-15)21-16(13)17(22)11-4-2-5-12(19)10-11/h2-6,8,10,17,21H,7,9H2,1H3
InChIKeyWLGIOPONYCXPOF-UHFFFAOYSA-N
XLogP3.42
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The IUPAC name of methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate (CID 23113769) is methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate.
What is the SMILES notation for methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The canonical SMILES for methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate is COC(=O)N1CCc2c([nH]c3cccnc23)C1c1cccc(F)c1.
What is the InChIKey of methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
The InChIKey is WLGIOPONYCXPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-24-18(23)22-9-7-13-15-14(6-3-8-20-15)21-16(13)17(22)11-4-2-5-12(19)10-11/h2-6,8,10,17,21H,7,9H2,1H3.
What are the key properties of methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate?
methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(3-fluorophenyl)-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate is sourced from PubChem (CID 23113769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).